4-[[(3S)-1-methylpiperidin-3-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide

C27H35F3N4O3 — CID 169126909

IUPAC4-[[(3S)-1-methylpiperidin-3-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
SMILESCc1c([C@@H](C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2N[C@H]2CCCN(C)C2)cccc1C(F)(F)F
InChIInChI=1S/C27H35F3N4O3/c1-17-21(7-4-8-23(17)27(28,29)30)18(2)31-26(36)22-16-34(20-9-12-37-13-10-20)25(35)14-24(22)32-19-6-5-11-33(3)15-19/h4,7-8,14,16,18-20,32H,5-6,9-13,15H2,1-3H3,(H,31,36)/t18-,19+/m1/s1
InChIKeyUMGDHVGTMRBBMY-MOPGFXCFSA-N
MW520.60 g/mol
LogP4.52
Rot. Bonds6

About 4-[[(3S)-1-methylpiperidin-3-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide

4-[[(3S)-1-methylpiperidin-3-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide (PubChem CID 169126909) has the molecular formula C27H35F3N4O3 and a molecular weight of 520.60 g/mol. Its IUPAC name is 4-[[(3S)-1-methylpiperidin-3-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3S)-1-methylpiperidin-3-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
PubChem CID169126909
Molecular FormulaC27H35F3N4O3
Molecular Weight520.60 g/mol
Exact Mass520.27
IUPAC Name4-[[(3S)-1-methylpiperidin-3-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide
SMILESCc1c([C@@H](C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2N[C@H]2CCCN(C)C2)cccc1C(F)(F)F
InChIInChI=1S/C27H35F3N4O3/c1-17-21(7-4-8-23(17)27(28,29)30)18(2)31-26(36)22-16-34(20-9-12-37-13-10-20)25(35)14-24(22)32-19-6-5-11-33(3)15-19/h4,7-8,14,16,18-20,32H,5-6,9-13,15H2,1-3H3,(H,31,36)/t18-,19+/m1/s1
InChIKeyUMGDHVGTMRBBMY-MOPGFXCFSA-N
XLogP4.52
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(3S)-1-methylpiperidin-3-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-methylpiperidin-3-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?
The IUPAC name of 4-[[(3S)-1-methylpiperidin-3-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide (CID 169126909) is 4-[[(3S)-1-methylpiperidin-3-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 4-[[(3S)-1-methylpiperidin-3-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?
The canonical SMILES for 4-[[(3S)-1-methylpiperidin-3-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide is Cc1c([C@@H](C)NC(=O)c2cn(C3CCOCC3)c(=O)cc2N[C@H]2CCCN(C)C2)cccc1C(F)(F)F.
What is the InChIKey of 4-[[(3S)-1-methylpiperidin-3-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?
The InChIKey is UMGDHVGTMRBBMY-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H35F3N4O3/c1-17-21(7-4-8-23(17)27(28,29)30)18(2)31-26(36)22-16-34(20-9-12-37-13-10-20)25(35)14-24(22)32-19-6-5-11-33(3)15-19/h4,7-8,14,16,18-20,32H,5-6,9-13,15H2,1-3H3,(H,31,36)/t18-,19+/m1/s1.
What are the key properties of 4-[[(3S)-1-methylpiperidin-3-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide?
4-[[(3S)-1-methylpiperidin-3-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide has a molecular weight of 520.60 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-methylpiperidin-3-yl]amino]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 169126909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).